Sorbic acid

C₆H₈O₂CAS 110-44-1112.13 g/mol

Open in Covalent MOL file

Alkene Carboxylic acid

Properties

Molecular formula: C₆H₈O₂
Molar mass: 112.13 g/mol
Exact mass: 112.0524 Da
Density: 1.204 g/mL (at 19 °C)
Melting point: 134.5 °C
Boiling point: 90–92 °C (at 35 Torr)
pKa: 4.76 (25 °C)
Flash point: 127 °C (closed cup)
Water solubility: 1.91 g/L (30 °C)
logP: 1.20Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 2
Double bonds: E, EE/Z, in SMILES order

Hazards

Warning

H315 Causes skin irritation84% of notifiers
H319 Causes serious eye irritation94.7% of notifiers
H335 May cause respiratory irritation21.8% of notifiers

Aggregated from 2,158 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

110-44-1

SMILES

C/C=C/C=C/C(=O)O

InChIKey

WSWCOQWTEOXDQX-MQQKCMAXSA-N

InChI

InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)/b3-2+,5-4+

Weigh it out

Type any one amount. The others follow from the molar mass and density.

Names and synonyms

19 names · show all

2,4-Hexadienoic acid, (2E,4E)-
2,4-Hexadienoic acid, (E,E)-
(2E,4E)-2,4-Hexadienoic acid
(E,E)-1,3-Pentadiene-1-carboxylic acid
Sorbistat
Trans,trans-Sorbic acid
α-trans-γ-trans-Sorbic acid
Trans,trans-2,4-Hexadienoic acid
(E,E)-2,4-Hexadienoic acid
Panosorb
E 200
2E,4E-Hexadienoic acid
NSC 35405
NSC 49103
NSC 50268
SO 215
2,4-Hexadienoic acid
Sorbinic acid
(2E,4E)-Hexa-2,4-dienoic acid

Reactions

Sorbic acidproduct

Work with Sorbic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Sodium sorbate7757-81-5Salt Potassium sorbate24634-61-5Salt Calcium sorbate7492-55-9Salt 2,4-Hexadienoic acid, potassium salt (1:1)590-00-1Salt, stereo not defined

Similar compounds

Cis,cis-Muconic acid1119-72-874 % similar Muconic acid3588-17-874 % similar Crotonic acid107-93-767 % similar Crotonic acid3724-65-067 % similar Maleic acid110-16-755 % similar Fumaric acid110-17-855 % similar Poly(maleic acid)26099-09-255 % similar 2,4-Pentadienoic acid626-99-352 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

3,4-Dihydro-2H-pyran-2-carboxaldehyde100-73-2 2,5-Dimethyl-3(2H)furanone14400-67-0 Vinyl crotonate14861-06-4 1-Acetoxy-1,3-butadiene1515-76-0 1-Cyclopentene-1-carboxylic acid1560-11-8 3-Methylenecyclobutanecarboxylic acid15760-36-8 Glycidyl propargyl ether18180-30-8 3,4-Dihydro-2H-pyran-5-carbaldehyde25090-33-9

Elsewhere

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